Most people reading this blog will know that we are advocates of the InChI standard for structure representation. I am aware of the intentions to extend the InChI into the world of reaction Capture and look forward to testing it as it moves forward and providing feedback to the team. An announcement was made in the CSA Trust Newsletter and I’ve snipped it below.

“A project to develop a standard representation for chemical reactions was launched recently at a meeting in Berlin, Germany, hosted by René Deplanque of FIZ Chemie. The project is being led by Guenter Grethe.

The goal of this meeting was to develop the requirements for a proposal to be submitted to IUPAC to fund an Open Source, public domain ReactionML (IUPAC RML) standard to complement the IUPAC InChI chemical structure representation. The requirements would include what the community needs, technical and organisational issues and financial aspects.

The meeting was quite successful and an initial first stage of the project was agreed to and will include:

  • Reactants
  • Products
  • Reagents
  • Catalysts
  • Solvents

All the chemical structure representation will be based on and build upon the IUPAC InChI/InChIKey standards, which, since its introduction in August 2006, has become the international chemical structure representation standard for all large databases of chemical data. Some of these databases containing InChIs are in excess of 36 million unique structures.

It is expected a beta test release version of this new IUPAC standard will be available for public testing by the end of 2008.”

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2 Responses to “IUPAC Computer Readable Chemical Reaction Database Standards”

  1. Jean-Claude Bradley says:

    This is exactly the kind of thing we were discussing with Egon, Cameron and Peter. If and when the standard becomes available we’ll give it a spin at least for Ugi reactions.

  2. Kris says:

    This is fantastic. I will definitely be implementing this standard on my projects.

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